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ScientificNameLabel
Withanolide
PHCD compound ID : 5230
Chemical Names :
Withanolide
Molecular Formula : C28H38O6
Molecular Weight : 470.266839
More Details :
Names & Synonyms: (1S,2R,6S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxy-ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one , (1S,2R,6S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one , (1S,2R,6S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one , (1S,2R,6S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxidanylidene-2,3-dihydropyran-2-yl]-1-oxidanyl-ethyl]-2,16-dimethyl-6-oxidanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one , (1S,2R,6S,9R,11S,12S,15S,16S)-6-hydroxy-15-[(1R)-1-hydroxy-1-[(2R)-6-keto-4,5-dimethyl-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Smiles: CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)(O)C
InChi : InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1
InChi Key : InChIKey=SASUFNRGCZMRFD-JCUIILOWSA-N
PubChem ID : 53477765
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 10.057826
Hydrogen bond donor count : 2 Electric dipole moment : 8.207
XLogP : 3.263 VDW volume : 460.900801
Molecular weight : 470.266839 HOMO-LUMO gap : 9.545000
Herb list :
Refrences & Litretures:
  
828.      Journal:'UK Journal of Pharmaceutical and Biosciences'      Year:'2015'      Volume:'3'      Page:'15'      DOI:''      Title:'Comprehensive Report on Phytochemistry and Pharmacological Prominence of Withania somnifera'
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